(3R,4R,5R,6R)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]oxane-2-carboxylic acid

C13H16O7 — CID 46781079

IUPAC(3R,4R,5R,6R)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]oxane-2-carboxylic acid
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])[2H])c(O[C@H]2OC(C(=O)O)[C@H](O)[C@@H](O)[C@H]2O)c1[2H]
InChIInChI=1S/C13H16O7/c1-6-4-2-3-5-7(6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10-,11?,13+/m1/s1/i1D3,2D,3D,4D,5D
InChIKeyUPSZSICMSBXXRN-SQPUXMCFSA-N
MW291.31 g/mol
LogP-0.73
Rot. Bonds4

About (3R,4R,5R,6R)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]oxane-2-carboxylic acid

(3R,4R,5R,6R)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]oxane-2-carboxylic acid (PubChem CID 46781079) has the molecular formula C13H16O7 and a molecular weight of 291.31 g/mol. Its IUPAC name is (3R,4R,5R,6R)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5R,6R)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]oxane-2-carboxylic acid
PubChem CID46781079
Molecular FormulaC13H16O7
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name(3R,4R,5R,6R)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]oxane-2-carboxylic acid
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])[2H])c(O[C@H]2OC(C(=O)O)[C@H](O)[C@@H](O)[C@H]2O)c1[2H]
InChIInChI=1S/C13H16O7/c1-6-4-2-3-5-7(6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10-,11?,13+/m1/s1/i1D3,2D,3D,4D,5D
InChIKeyUPSZSICMSBXXRN-SQPUXMCFSA-N
XLogP-0.73
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R,4R,5R,6R)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]oxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-6-(2,3-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163027890
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
CID 121230888
6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15768273
3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid
CID 162942033
(2S,3S,4S,5R,6R)-6-(2-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 18650744
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methyl-4-(trifluoromethyl)phenoxy]oxane-2-carboxylic acid
CID 163519328
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983
(2S,3S,4S,5R,6S)-6-(3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162914982
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)-2-(trideuteriomethoxy)phenoxy]oxane-2-carboxylic acid
CID 162641362
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2,3,4,5,6-pentachlorophenoxy)oxane-2-carboxylic acid
CID 131876757
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 16744772

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,6R)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]oxane-2-carboxylic acid?
The IUPAC name of (3R,4R,5R,6R)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]oxane-2-carboxylic acid (CID 46781079) is (3R,4R,5R,6R)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (3R,4R,5R,6R)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for (3R,4R,5R,6R)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]oxane-2-carboxylic acid is [2H]c1c([2H])c([2H])c(C([2H])([2H])[2H])c(O[C@H]2OC(C(=O)O)[C@H](O)[C@@H](O)[C@H]2O)c1[2H].
What is the InChIKey of (3R,4R,5R,6R)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]oxane-2-carboxylic acid?
The InChIKey is UPSZSICMSBXXRN-SQPUXMCFSA-N. The full InChI is InChI=1S/C13H16O7/c1-6-4-2-3-5-7(6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10-,11?,13+/m1/s1/i1D3,2D,3D,4D,5D.
What are the key properties of (3R,4R,5R,6R)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]oxane-2-carboxylic acid?
(3R,4R,5R,6R)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]oxane-2-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of -0.73, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6R)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 46781079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).